iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1399

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2S(C)(=O)=O)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C27H38FN5O4S/c1-16(29-2)26(34)31-24(17-7-5-4-6-8-17)27(35)32-12-11-23-25(32)21(15-33(23)38(3,36)37)20-14-30-22-13-18(28)9-10-19(20)22/h9-10,13-14,16-17,21,23-25,29-30H,4-8,11-12,15H2,1-3H3,(H,31,34)/t16-,21+,23+,24-,25+/m0/s1
  • InChiKey: 
    PPYXKCGATRDULW-STRHDHNLSA-N

External links


45138105

External search

Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 43

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 547.26 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 1.21
TPSA 114.61
RB 6
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2010033531 43 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6647 Anamorelin DB06645
0.6564 LTX-315 DB12748
0.6283 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758
0.6265 Gramicidin D DB00027
0.6243 Omiganan DB06610
0.6229 Murepavadin DB14777
0.6216 Relamorelin DB12678
0.6140 Ilomastat DB02255
0.6114 Somatoprim DB12777
0.6023 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.6023 BQ-123 DB12054
0.5989 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.5917 Macimorelin DB13074
0.5773 Tifuvirtide DB05413
0.5759 Vapreotide DB04894